(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione

C35H47ClN2O6 — CID 508373

About (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione

(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione (PubChem CID 508373) has the molecular formula C35H47ClN2O6 and a molecular weight of 627.22 g/mol. Its IUPAC name is (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione
• PubChem CID: 508373
• Molecular Formula: C35H47ClN2O6
• Molecular Weight: 627.22 g/mol
• Exact Mass: 626.31
• IUPAC Name: (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione
• SMILES: CCCCCCCCCCCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1
• InChI: InChI=1S/C35H47ClN2O6/c1-4-5-6-7-8-9-10-11-12-16-23-37-28(24-29(39)38(34(37)40)26-21-19-25(36)20-22-26)30-31(41-27-17-14-13-15-18-27)32-33(42-30)44-35(2,3)43-32/h13-15,17-22,28,30-33H,4-12,16,23-24H2,1-3H3/t28-,30?,31-,32?,33?/m0/s1
• InChIKey: HRHHEELJKBOFGU-BDZCGIIFSA-N
• XLogP: 8.11
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.22
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione?

The IUPAC name of (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione (CID 508373) is (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione.

What is the SMILES notation for (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione?

The canonical SMILES for (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione is CCCCCCCCCCCCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1.

What is the InChIKey of (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione?

The InChIKey is HRHHEELJKBOFGU-BDZCGIIFSA-N. The full InChI is InChI=1S/C35H47ClN2O6/c1-4-5-6-7-8-9-10-11-12-16-23-37-28(24-29(39)38(34(37)40)26-21-19-25(36)20-22-26)30-31(41-27-17-14-13-15-18-27)32-33(42-30)44-35(2,3)43-32/h13-15,17-22,28,30-33H,4-12,16,23-24H2,1-3H3/t28-,30?,31-,32?,33?/m0/s1.

What are the key properties of (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione?

(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione has a molecular weight of 627.22 g/mol, XLogP of 8.11, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 508373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).